N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

C18H13ClFN5O3 — CID 3295134

IUPACN-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cccnc2)cc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C18H13ClFN5O3/c1-27-14-5-4-11(8-23-25-16(26)12-3-2-6-21-9-12)7-15(14)28-17-13(20)10-22-18(19)24-17/h2-10H,1H3,(H,25,26)
InChIKeyIDOUXVNKAPWNFZ-UHFFFAOYSA-N
MW401.79 g/mol
LogP3.23
Rot. Bonds6

About N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide

N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (PubChem CID 3295134) has the molecular formula C18H13ClFN5O3 and a molecular weight of 401.79 g/mol. Its IUPAC name is N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
PubChem CID3295134
Molecular FormulaC18H13ClFN5O3
Molecular Weight401.79 g/mol
Exact Mass401.07
IUPAC NameN-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
SMILESCOc1ccc(C=NNC(=O)c2cccnc2)cc1Oc1nc(Cl)ncc1F
InChIInChI=1S/C18H13ClFN5O3/c1-27-14-5-4-11(8-23-25-16(26)12-3-2-6-21-9-12)7-15(14)28-17-13(20)10-22-18(19)24-17/h2-10H,1H3,(H,25,26)
InChIKeyIDOUXVNKAPWNFZ-UHFFFAOYSA-N
XLogP3.23
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.79
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]-2-naphthalen-1-ylacetamide
CID 6884079
N-[(E)-(4-methoxy-3-phenylmethoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 6880150
N-[(Z)-[3-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]-3-(2,5-dimethylpyrrol-1-yl)benzamide
CID 6150448
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 4-chlorobenzenesulfonate
CID 3622607
N-[(5-chloro-2-methoxyphenyl)methylideneamino]pyridine-3-carboxamide
CID 689201
N-[(E)-[4-(2-chloro-5-fluoropyrimidin-4-yl)oxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 6877302
[2-methoxy-4-[(Z)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 2,4-dichlorobenzoate
CID 6092031
N-[2-[2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]pyridine-3-carboxamide
CID 5207082
N-[[3-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]pyridine-3-carboxamide
CID 1276215
[2-methoxy-4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] benzenesulfonate
CID 3630214
[2-methoxy-4-[(E)-(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 6896381
[[4-(2-chloro-5-fluoropyrimidin-4-yl)oxy-3-ethoxyphenyl]methylideneamino]thiourea
CID 91970110

Frequently Asked Questions

What is the IUPAC name of N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide (CID 3295134) is N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is COc1ccc(C=NNC(=O)c2cccnc2)cc1Oc1nc(Cl)ncc1F.
What is the InChIKey of N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
The InChIKey is IDOUXVNKAPWNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClFN5O3/c1-27-14-5-4-11(8-23-25-16(26)12-3-2-6-21-9-12)7-15(14)28-17-13(20)10-22-18(19)24-17/h2-10H,1H3,(H,25,26).
What are the key properties of N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide?
N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide has a molecular weight of 401.79 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(2-chloro-5-fluoropyrimidin-4-yl)oxy-4-methoxyphenyl]methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 3295134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).